Artificial intelligence in the 21st century: the treasure hunt for systematic mining of natural products

Abstract

Advancements in genome mining, high-throughput se-quencing and experimental techniques have generated an enormous amount of data on natural products. This has led to the design and development of advanced machine learning (ML) and artificial intelligence (AI) algorithms which have simplified the search for novel natural products in the 21st century. These algorithms could effectively analyse the chemical structure of nat-ural products and predict their biological function. They could also effectively analyse large sets of data in a sophi-sticated manner. In this context, this article reviews the various AI/ML algorithms employed in natural prod-ucts-based drug discovery. Particular attention is paid to case studies employing AI tools in plant and micro-bial research. Challenges associated with the use of AI tools for natural products research have also been dis-cussed.